position listlengths 1 20 | node_class listlengths 1 20 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.671454,
0.33655,
0.547815
],
[
0.342313,
0.671832,
0.425468
],
[
0.342313,
0.671832,
0.074532
],
[
0.671454,
0.33655,
0.952185
],
[
0.983092,
0.990587,
0.489635
],
[
0.983092,
0.990587,
0.010365
],
[
0.179397,
... | [
22,
22,
22,
22,
13,
13,
13,
13,
26,
26,
26,
26
] | [
[
4.8981945,
0,
2.999279108013085e-16
],
[
-2.5170410393585216,
4.279376377585442,
3.040021202694945e-16
],
[
0,
0,
8.00153
]
] | {
"object": {
"material_id": "mp-1217171",
"formation_energy_per_atom": -0.368009513611111,
"band_gap": 0,
"pretty_formula": "TiAlFe",
"e_above_hull": 0.0704566705555542,
"elements": "['Al', 'Fe', 'Ti']",
"spacegroup.number": 38
}
} |
[
[
0.155912,
0.5,
0.655912
],
[
0.5,
0.155912,
0.655912
],
[
0.5,
0.844088,
0.344088
],
[
0.844088,
0.5,
0.344088
],
[
0.854834,
0.145166,
0
],
[
0.854834,
0.854834,
0.709668
],
[
0.145166,
0.145166,
0.290332
... | [
3,
3,
3,
3,
29,
29,
29,
29,
16,
16,
16,
16
] | [
[
7.536366117633129,
0,
-0.7493276734464287
],
[
-6.179329828144851,
4.314243518162594,
-0.7493276734464287
],
[
0,
0,
7.57352667
]
] | {
"object": {
"material_id": "mp-753371",
"formation_energy_per_atom": -0.860484972152778,
"band_gap": 1.8164,
"pretty_formula": "LiCuS",
"e_above_hull": 0.0485701570138887,
"elements": "['Li', 'Cu', 'S']",
"spacegroup.number": 139
}
} |
[
[
0.915103,
0.143865,
0.771238
],
[
0.084897,
0.856135,
0.228762
],
[
0.627373,
0.356135,
0.271238
],
[
0.372627,
0.643865,
0.728762
],
[
0.580248,
0.912822,
0.667426
],
[
0.245397,
0.412822,
0.832574
],
[
0.419752,
... | [
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45,
45,
45
] | [
[
8.764917829114802,
0,
-2.5309455677581836
],
[
-1.7274367683859002,
5.800734273447887,
-6.8261932376812195
],
[
0,
0,
9.12301869
]
] | {
"object": {
"material_id": "mp-30755",
"formation_energy_per_atom": -0.7333085945000001,
"band_gap": 0,
"pretty_formula": "La2Sn5Rh3",
"e_above_hull": 0,
"elements": "['La', 'Rh', 'Sn']",
"spacegroup.number": 72
}
} |
[
[
0.674389,
0.174389,
0.5
],
[
0.325611,
0.825611,
0.5
],
[
0.174389,
0.325611,
0.5
],
[
0.825611,
0.674389,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.126137,
0.626137,
0
],
[
0.873863,
0.373863,
... | [
62,
62,
62,
62,
48,
48,
79,
79,
79,
79
] | [
[
8.12052,
0,
4.972384412706033e-16
],
[
-4.972384412706033e-16,
8.12052,
4.972384412706033e-16
],
[
0,
0,
3.785908
]
] | {
"object": {
"material_id": "mp-1205933",
"formation_energy_per_atom": -0.7217816929999998,
"band_gap": 0,
"pretty_formula": "Sm2CdAu2",
"e_above_hull": 0.0033652829999999,
"elements": "['Au', 'Cd', 'Sm']",
"spacegroup.number": 127
}
} |
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.6666666666666666,
0.3333333333333333,
0
]
] | [
93,
28,
28,
28,
28,
28
] | [
[
4.82910559,
0,
2.9569743517690454e-16
],
[
-2.41455238478548,
4.182128355334877,
2.9569743517690454e-16
],
[
0,
0,
3.946925
]
] | {
"object": {
"material_id": "mp-1025137",
"formation_energy_per_atom": -0.1284743714583337,
"band_gap": 0,
"pretty_formula": "NpNi5",
"e_above_hull": 0,
"elements": "['Ni', 'Np']",
"spacegroup.number": 191
}
} |
[
[
0,
0,
0.328239
],
[
0.3333333333333333,
0.6666666666666666,
0.047752
],
[
0.3333333333333333,
0.6666666666666666,
0.423224
],
[
0.3333333333333333,
0.6666666666666666,
0.140094
],
[
0.3333333333333333,
0.6666666666666666,
0.51612
],
[... | [
52,
52,
52,
52,
52,
52,
42,
74,
74,
74,
34,
34
] | [
[
3.49799566,
0,
2.1419045942251667e-16
],
[
-1.7489974852733376,
3.0293533029157187,
2.1419045942251667e-16
],
[
0,
0,
39.67632
]
] | {
"object": {
"material_id": "mp-1030107",
"formation_energy_per_atom": -0.5153017362239574,
"band_gap": 1.2465000000000002,
"pretty_formula": "Te6MoW3Se2",
"e_above_hull": 0.0598372329166663,
"elements": "['Mo', 'Se', 'Te', 'W']",
"spacegroup.number": 156
}
} |
[
[
0,
0.418179,
0.865301
],
[
0,
0.866291,
0.729028
],
[
0,
0.70136,
0.41565
],
[
0.5,
0.594814,
0.103915
],
[
0.5,
0.12347,
0.285152
],
[
0.5,
0.295607,
0.596884
],
[
0,
0.329089,
0.332555
],
[
0.5,
... | [
64,
64,
64,
64,
64,
64,
16,
16,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
3.751801,
0,
2.2973155428439193e-16
],
[
-5.080690896347859e-16,
8.29739791078576,
4.695722522346494
],
[
0,
0,
9.59498912
]
] | {
"object": {
"material_id": "mp-1224717",
"formation_energy_per_atom": -4.005219381562502,
"band_gap": 1.9623,
"pretty_formula": "Gd3SOF5",
"e_above_hull": 0,
"elements": "['F', 'Gd', 'O', 'S']",
"spacegroup.number": 6
}
} |
[
[
0.5,
0,
0.255157
],
[
0,
0.5,
0.744843
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0.131045
],
[
0.5,
0,
0.868955
],
[
0,
0.5,
0.371795
],
[
0.5,
0,
0.628205
],
[
0.5,
0.5,
... | [
39,
39,
14,
14,
14,
14,
77,
77,
77,
77
] | [
[
4.140009,
0,
2.5350243851456173e-16
],
[
-2.5350243851456173e-16,
4.140009,
2.5350243851456173e-16
],
[
0,
0,
9.85594
]
] | {
"object": {
"material_id": "mp-3896",
"formation_energy_per_atom": -1.0660472583333331,
"band_gap": 0,
"pretty_formula": "Y(SiIr)2",
"e_above_hull": 0.0274357090000005,
"elements": "['Y', 'Si', 'Ir']",
"spacegroup.number": 129
}
} |
[
[
0.25,
0.168304,
0.515953
],
[
0.25,
0.331696,
0.015953
],
[
0.75,
0.831696,
0.484047
],
[
0.75,
0.668304,
0.984047
],
[
0.75,
0.458197,
0.645098
],
[
0.75,
0.041803,
0.145098
],
[
0.25,
0.541803,
0.354902
... | [
83,
83,
83,
83,
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
[
4.113691,
0,
2.5189092579156376e-16
],
[
-7.124746474139073e-16,
11.635594,
7.124746474139073e-16
],
[
0,
0,
12.417885
]
] | {
"object": {
"material_id": "mp-1227508",
"formation_energy_per_atom": -0.5890569874062507,
"band_gap": 1.0106000000000002,
"pretty_formula": "BiSbSe3",
"e_above_hull": 0.0150285884999998,
"elements": "['Bi', 'Sb', 'Se']",
"spacegroup.number": 62
}
} |
[
[
0,
0,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.638027,
0.638027,
0
],
[
0.361973,
0.361973,
0
]
] | [
57,
28,
28,
50,
50
] | [
[
4.171564237018141,
0,
-4.49502261874062
],
[
-0.6427398992171679,
4.121751278949647,
-4.49502261874062
],
[
0,
0,
6.13246904
]
] | {
"object": {
"material_id": "mp-21080",
"formation_energy_per_atom": -0.516585293,
"band_gap": 0,
"pretty_formula": "La(NiSn)2",
"e_above_hull": 0.0489038910000001,
"elements": "['La', 'Ni', 'Sn']",
"spacegroup.number": 139
}
} |
[
[
0.602248,
0.132584,
0.132584
],
[
0.132584,
0.602248,
0.132584
],
[
0.132584,
0.132584,
0.602248
],
[
0.132584,
0.132584,
0.132584
],
[
0.75,
0.75,
0.75
],
[
0.344081,
0.885306,
0.885306
],
[
0.885306,
0.344081... | [
24,
24,
24,
24,
31,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.07705913071573,
0,
3.508591725000001
],
[
2.025686376905244,
5.729506294667624,
3.508591725000001
],
[
0,
0,
7.01718345
]
] | {
"object": {
"material_id": "mp-1226264",
"formation_energy_per_atom": -0.9921230609615388,
"band_gap": 0,
"pretty_formula": "Cr4GaS8",
"e_above_hull": 0,
"elements": "['Cr', 'Ga', 'S']",
"spacegroup.number": 216
}
} |
[
[
0,
0,
0.340695
],
[
0,
0,
0.659305
],
[
0.3333333333333333,
0.6666666666666666,
0.814849
],
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.185151
],
[
0.3333333333333333,
0.6666666666666666,
0.5
]
] | [
12,
12,
82,
82,
82,
82
] | [
[
3.51567983,
0,
2.1527330253182052e-16
],
[
-1.7578397492048132,
3.044668140074446,
2.1527330253182052e-16
],
[
0,
0,
16.033815
]
] | {
"object": {
"material_id": "mp-1185999",
"formation_energy_per_atom": 0.0083140483333335,
"band_gap": 0,
"pretty_formula": "MgPb2",
"e_above_hull": 0.0365272600000001,
"elements": "['Mg', 'Pb']",
"spacegroup.number": 187
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
20,
62,
45,
45
] | [
[
4.239979784604535,
0,
2.4479534700000003
],
[
1.4133265948681786,
3.997491277050325,
2.4479534700000003
],
[
0,
0,
4.89590694
]
] | {
"object": {
"material_id": "mp-866280",
"formation_energy_per_atom": -0.5511349112500001,
"band_gap": 0,
"pretty_formula": "CaSmRh2",
"e_above_hull": 0.0050231543749976,
"elements": "['Ca', 'Rh', 'Sm']",
"spacegroup.number": 225
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.764727,
0.235273,
0.235273
],
[
0.235273,
0.235273,
0.764727
],
[
0.235273,
0.764727,
0.764727
],
[
0.235273,
0.7647... | [
55,
55,
19,
51,
35,
35,
35,
35,
35,
35
] | [
[
7.333510194674174,
0,
4.2340040850000005
],
[
2.444503398224725,
6.914099718073049,
4.2340040850000005
],
[
0,
0,
8.46800817
]
] | {
"object": {
"material_id": "mp-1113034",
"formation_energy_per_atom": -1.6666713393862067,
"band_gap": 2.967,
"pretty_formula": "Cs2KSbBr6",
"e_above_hull": 0.0262413725000008,
"elements": "['Br', 'Cs', 'K', 'Sb']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.299535
],
[
0,
0.5,
0.700465
],
[
0.5,
0,
0.299535
],
[
0.5,
0,
0.700465
],
[
0,
0,
0
]
] | [
50,
15,
46,
46,
46,
46,
46
] | [
[
4.001097,
0,
2.449965317064039e-16
],
[
-2.449965317064039e-16,
4.001097,
2.449965317064039e-16
],
[
0,
0,
7.039069
]
] | {
"object": {
"material_id": "mp-1025296",
"formation_energy_per_atom": -0.5436863569047615,
"band_gap": 0,
"pretty_formula": "SnPPd5",
"e_above_hull": 0,
"elements": "['Sn', 'P', 'Pd']",
"spacegroup.number": 123
}
} |
[
[
0.004056,
0.995944,
0
],
[
0.444996,
0.555004,
0.5
],
[
0.547321,
0.067969,
0.5
],
[
0.932031,
0.452679,
0.5
],
[
0.323527,
0.676473,
0.5
],
[
0.667041,
0.332959,
0.5
]
] | [
55,
1,
1,
1,
8,
8
] | [
[
4.63087534,
0,
2.8355933311907056e-16
],
[
-2.505975090229066,
3.8942387268594025,
2.8355933311907056e-16
],
[
0,
0,
4.426645
]
] | {
"object": {
"material_id": "mp-626417",
"formation_energy_per_atom": -1.4452424804885056,
"band_gap": 4.1021,
"pretty_formula": "CsH3O2",
"e_above_hull": 0,
"elements": "['Cs', 'H', 'O']",
"spacegroup.number": 38
}
} |
[
[
0.5,
0.75,
0.665096
],
[
0,
0.25,
0.834904
],
[
0.5,
0.25,
0.334904
],
[
0,
0.75,
0.165096
],
[
0.730165,
0.078241,
0.607037
],
[
0.230165,
0.921759,
0.892963
],
[
0.769835,
0.578241,
0.892963
],
[
... | [
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.792978,
0,
2.934852583041841e-16
],
[
-3.25352343755857e-16,
5.313407,
3.25352343755857e-16
],
[
0,
0,
5.83085
]
] | {
"object": {
"material_id": "mp-12978",
"formation_energy_per_atom": -2.0893362916666667,
"band_gap": 0.9778000000000002,
"pretty_formula": "SnO2",
"e_above_hull": 0.0181452516666666,
"elements": "['O', 'Sn']",
"spacegroup.number": 60
}
} |
[
[
0.450477,
0.450477,
0.304536
],
[
0.549523,
0.549523,
0.695464
],
[
0.168832,
0.168832,
0.89265
],
[
0.831168,
0.831168,
0.10735
],
[
0.834196,
0.834196,
0.725098
],
[
0.165804,
0.165804,
0.274902
]
] | [
63,
63,
31,
31,
29,
29
] | [
[
4.386263010251751,
0,
3.5031773117146914
],
[
2.0442252841607385,
3.8807790690402233,
3.5031773117146914
],
[
0,
0,
7.38188868
]
] | {
"object": {
"material_id": "mp-1225215",
"formation_energy_per_atom": -0.3378264475000006,
"band_gap": 0,
"pretty_formula": "EuGaCu",
"e_above_hull": 0.0103695991666672,
"elements": "['Cu', 'Eu', 'Ga']",
"spacegroup.number": 12
}
} |
[
[
0.5,
0.5,
0.18393
],
[
0.5,
0.5,
0.81607
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.360439
],
[
0,
0,
0.639561
],
[
0.5,
0,
0.37913
],
[
0.5,
0,
0.62087
],
[
0,
0,
0.152342... | [
56,
56,
66,
27,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.856424,
0,
2.3613786538775163e-16
],
[
-2.3954924151145647e-16,
3.912136,
2.3954924151145647e-16
],
[
0,
0,
11.855544
]
] | {
"object": {
"material_id": "mp-1214693",
"formation_energy_per_atom": -2.2298296100000004,
"band_gap": 0,
"pretty_formula": "Ba2DyCoCu2O7",
"e_above_hull": 0.0359109562820512,
"elements": "['Ba', 'Co', 'Cu', 'Dy', 'O']",
"spacegroup.number": 47
}
} |
[
[
0,
0,
0
],
[
0,
0.015598,
0.328222
],
[
0,
0.984402,
0.671778
],
[
0.5,
0.475124,
0.175226
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.524876,
0.824774
],
[
0,
0.685198,
0.768331
],
[
0,
0.314802,
0.2316... | [
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
3.094435,
0,
1.89479495895977e-16
],
[
-2.9145775463270347e-16,
4.759866352251567,
0.1893227022925676
],
[
0,
0,
14.1875493
]
] | {
"object": {
"material_id": "mp-755744",
"formation_energy_per_atom": -2.0773434152777788,
"band_gap": 0.4054999999999999,
"pretty_formula": "Co3OF5",
"e_above_hull": 0.0624786697222239,
"elements": "['Co', 'F', 'O']",
"spacegroup.number": 10
}
} |
[
[
0.802265,
0.802265,
0.359492
],
[
0.197735,
0.197735,
0.640508
],
[
0.185647,
0.185647,
0.177538
],
[
0.814353,
0.814353,
0.822462
],
[
0.5,
0.5,
0.5
],
[
0.284984,
0.715016,
0
],
[
0.715016,
0.284984,
0
... | [
69,
69,
69,
69,
69,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.4863298904088245,
0,
1.888593548440658
],
[
4.047437979031588,
5.068601508611982,
1.888593548440658
],
[
0,
0,
7.44928657
]
] | {
"object": {
"material_id": "mp-10094",
"formation_energy_per_atom": -3.395668245964913,
"band_gap": 0,
"pretty_formula": "Tm5(ReO6)2",
"e_above_hull": 0,
"elements": "['O', 'Re', 'Tm']",
"spacegroup.number": 12
}
} |
[
[
0,
0,
0
],
[
0.619609,
0.619609,
0
],
[
0.380391,
0.380391,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
]
] | [
59,
14,
14,
46,
46
] | [
[
3.9666286382399836,
0,
-4.282986400191053
],
[
-0.6093254169732865,
3.9195491181940705,
-4.282986400191053
],
[
0,
0,
5.83764638
]
] | {
"object": {
"material_id": "mp-3278",
"formation_energy_per_atom": -0.9076428130000004,
"band_gap": 0,
"pretty_formula": "Pr(SiPd)2",
"e_above_hull": 0,
"elements": "['Pd', 'Pr', 'Si']",
"spacegroup.number": 139
}
} |
[
[
0.172373,
0.344592,
0.250013
],
[
0.655374,
0.827625,
0.250003
],
[
0.172302,
0.827718,
0.249994
],
[
0.8276,
0.6552,
0.749984
],
[
0.344746,
0.172436,
0.749996
],
[
0.827706,
0.172453,
0.750007
],
[
0.333291,
... | [
94,
94,
94,
94,
94,
94,
79,
79
] | [
[
6.594940593322246,
0,
-0.0004690176912904835
],
[
-3.302366341471793,
5.704091370053031,
-0.0007066050347605225
],
[
0,
0,
5.32638302
]
] | {
"object": {
"material_id": "mp-1186840",
"formation_energy_per_atom": -0.0897089137500017,
"band_gap": 0,
"pretty_formula": "Pu3Au",
"e_above_hull": 0.0331531975000007,
"elements": "['Au', 'Pu']",
"spacegroup.number": 194
}
} |
[
[
0.082301,
0.917699,
0.75
],
[
0.917699,
0.082301,
0.25
],
[
0.308689,
0.691311,
0.75
],
[
0.691311,
0.308689,
0.25
],
[
0.18572,
0.81428,
0.982818
],
[
0.81428,
0.18572,
0.017182
],
[
0.81428,
0.18572,
0.48... | [
75,
75,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
7.91247755,
0,
4.844995152466396e-16
],
[
-6.969369740458491,
3.7463564165780525,
4.844995152466396e-16
],
[
0,
0,
5.600244
]
] | {
"object": {
"material_id": "mp-27360",
"formation_energy_per_atom": -1.9062141624999995,
"band_gap": 0,
"pretty_formula": "ReBiO4",
"e_above_hull": 0,
"elements": "['Re', 'Bi', 'O']",
"spacegroup.number": 63
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | [
12,
28,
1,
1,
1
] | [
[
3.328564,
0,
2.0381576241785554e-16
],
[
-2.0381576241785554e-16,
3.328564,
2.0381576241785554e-16
],
[
0,
0,
3.328564
]
] | {
"object": {
"material_id": "mp-1017629",
"formation_energy_per_atom": -0.2593502430000001,
"band_gap": 0,
"pretty_formula": "MgNiH3",
"e_above_hull": 0.004985063250003,
"elements": "['Mg', 'Ni', 'H']",
"spacegroup.number": 221
}
} |
[
[
0,
0.5,
0
],
[
0.699128,
0.883876,
0.903928
],
[
0.300872,
0.116124,
0.096072
],
[
0.114286,
0.707754,
0.694802
],
[
0.885714,
0.292246,
0.305198
],
[
0.064046,
0.047957,
0.844817
],
[
0.313691,
0.718804,
0... | [
29,
29,
29,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.162726890387731,
0,
-0.6801090680481108
],
[
-1.6843131379963943,
4.944363976774383,
-1.7450150084155724
],
[
0,
0,
7.77722236
]
] | {
"object": {
"material_id": "mp-755032",
"formation_energy_per_atom": -1.083051072666667,
"band_gap": 0.1322999999999998,
"pretty_formula": "Cu3(TeO5)2",
"e_above_hull": 0.0447014154166733,
"elements": "['Cu', 'O', 'Te']",
"spacegroup.number": 2
}
} |
[
[
0.147725,
0.443189,
0.704539
],
[
0.84888,
0.546628,
0.302247
],
[
0.646984,
0.940954,
0.706028
],
[
0.349661,
0.048981,
0.300687
],
[
0.450756,
0.258925,
0.493668
],
[
0.229557,
0.747829,
0.207059
],
[
0.954888,
... | [
26,
26,
28,
28,
8,
8,
8,
8,
8,
8
] | [
[
4.374879502640564,
0,
2.5259218233881944
],
[
-1.4582817399011916,
4.582068331176714,
2.5258680378895635
],
[
0,
0,
5.051735
]
] | {
"object": {
"material_id": "mp-1276430",
"formation_energy_per_atom": -1.2804391590000002,
"band_gap": 0,
"pretty_formula": "FeNiO3",
"e_above_hull": 0.077533964333333,
"elements": "['Fe', 'Ni', 'O']",
"spacegroup.number": 146
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
22,
45
] | [
[
2.981854,
0,
1.8258589783123658e-16
],
[
-1.8258589783123658e-16,
2.981854,
1.8258589783123658e-16
],
[
0,
0,
3.383932
]
] | {
"object": {
"material_id": "mp-2583",
"formation_energy_per_atom": -0.7413721266666666,
"band_gap": 0,
"pretty_formula": "TiRh",
"e_above_hull": 0,
"elements": "['Ti', 'Rh']",
"spacegroup.number": 123
}
} |
[
[
0.664175,
0.664175,
0.664175
],
[
0.335825,
0.335825,
0.335825
],
[
0.349757,
0.349757,
0.839
],
[
0.839,
0.349757,
0.349757
],
[
0.098552,
0.098552,
0.098552
],
[
0.901448,
0.901448,
0.901448
],
[
0,
0,
0.... | [
59,
59,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
[
6.816824281723443,
0,
0.8750265358880402
],
[
0.7698838970017382,
6.773209879594146,
0.8750265358880402
],
[
0,
0,
6.87275553
]
] | {
"object": {
"material_id": "mp-30710",
"formation_energy_per_atom": -0.2684687373684208,
"band_gap": 0,
"pretty_formula": "Pr2Zn17",
"e_above_hull": 0,
"elements": "['Pr', 'Zn']",
"spacegroup.number": 166
}
} |
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] | [
30,
28,
28,
32
] | [
[
3.5584190648835254,
0,
2.0544542050000003
],
[
1.1861396882945086,
3.354909668110179,
2.0544542050000003
],
[
0,
0,
4.10890841
]
] | {
"object": {
"material_id": "mp-16358",
"formation_energy_per_atom": -0.2368817662499998,
"band_gap": 0,
"pretty_formula": "ZnNi2Ge",
"e_above_hull": 0.0430900381249994,
"elements": "['Zn', 'Ni', 'Ge']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.257949,
0.973786
],
[
0.75,
0.742051,
0.026214
],
[
0.25,
0.613848,
0.210906
],
[
0.75,
0.757949,
0.526214
],
[
0.75,
0.113848,
0.289094
],
[
0.75,
0.386152,
0.789094
],
[
0.25,
0.886152,
0.710906
... | [
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34
] | [
[
4.970403,
0,
3.043494062211201e-16
],
[
-4.3761706294517397e-16,
7.146829,
4.3761706294517397e-16
],
[
0,
0,
7.774308
]
] | {
"object": {
"material_id": "mp-568971",
"formation_energy_per_atom": -0.2177574327256941,
"band_gap": 0.9933,
"pretty_formula": "Ag2Se",
"e_above_hull": 0.0067644991666662,
"elements": "['Ag', 'Se']",
"spacegroup.number": 62
}
} |
[
[
0.303479,
0.303479,
0
],
[
0.696521,
0.696521,
0
],
[
0.099191,
0.099191,
0
],
[
0.5,
0.5,
0
],
[
0.900809,
0.900809,
0
],
[
0.25,
0.75,
0.5
],
[
0.64808,
0.14808,
0.5
],
[
0.049747,
0.549747,
... | [
30,
30,
30,
30,
30,
34,
16,
16,
16,
16
] | [
[
3.854510638316008,
0,
-13.486837150328528
],
[
-0.07565030913487013,
3.853768193809674,
-13.486837150328528
],
[
0,
0,
14.02683245
]
] | {
"object": {
"material_id": "mp-1215580",
"formation_energy_per_atom": -1.025506088484375,
"band_gap": 1.8575,
"pretty_formula": "Zn5SeS4",
"e_above_hull": 0.0153055082857145,
"elements": "['S', 'Se', 'Zn']",
"spacegroup.number": 119
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0,
0,
0
],
[
0,
0.59194,
0
],
[
0.40806,
0.40806,
0
],
[
0.59194,
0,
0
],
[
0.257859,
0,
0.5
],
[
0.... | [
92,
92,
92,
16,
16,
16,
16,
16,
16
] | [
[
7.24970191,
0,
4.4391621194269764e-16
],
[
-3.6248508662408416,
6.278426075169689,
4.4391621194269764e-16
],
[
0,
0,
3.933955
]
] | {
"object": {
"material_id": "mp-2849",
"formation_energy_per_atom": -1.7053717554166663,
"band_gap": 0,
"pretty_formula": "US2",
"e_above_hull": 0,
"elements": "['U', 'S']",
"spacegroup.number": 189
}
} |
[
[
0.346565,
0.75,
0.032055
],
[
0.153435,
0.75,
0.532055
],
[
0.653435,
0.25,
0.967945
],
[
0.846565,
0.25,
0.467945
],
[
0.653362,
0.75,
0.381238
],
[
0.846638,
0.75,
0.881238
],
[
0.346638,
0.25,
0.618762
... | [
59,
59,
59,
59,
13,
13,
13,
13,
46,
46,
46,
46,
46,
46,
46,
46
] | [
[
5.923712,
0,
3.627227469935383e-16
],
[
-4.3460332963715223e-16,
7.097611,
4.3460332963715223e-16
],
[
0,
0,
7.605445
]
] | {
"object": {
"material_id": "mp-1189783",
"formation_energy_per_atom": -0.8680158149999997,
"band_gap": 0,
"pretty_formula": "PrAlPd2",
"e_above_hull": 0,
"elements": "['Al', 'Pd', 'Pr']",
"spacegroup.number": 62
}
} |
[
[
0.75,
0.481262,
0.563775
],
[
0.25,
0.518738,
0.436225
],
[
0.75,
0.003879,
0.043478
],
[
0.25,
0.996121,
0.956522
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0.5
],
[
... | [
20,
20,
20,
20,
23,
23,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
7.753255,
0,
4.747499459361606e-16
],
[
-3.3759323452560635e-16,
5.5133159170570964,
0.004792478363136311
],
[
0,
0,
5.68072715
]
] | {
"object": {
"material_id": "mvc-4111",
"formation_energy_per_atom": -2.7327722910000007,
"band_gap": 0,
"pretty_formula": "Ca2VSbO6",
"e_above_hull": 0.0127761730089259,
"elements": "['Ca', 'O', 'Sb', 'V']",
"spacegroup.number": 11
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.363719,
0.363719,
0.78991
],
[
0.636281,
0.636281,
0.21009
],
[
0.295057,
0.295057,
0.613403
],
[
0.704943,
0.704943,
0.386597
],
[
0.707612,
0.238615,
0.808497
],
[
0.... | [
31,
47,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.797076069927714,
0,
0.18040254283846588
],
[
1.988450896445519,
4.365547142466581,
0.18040254283846588
],
[
0,
0,
7.45669988
]
] | {
"object": {
"material_id": "mp-1212668",
"formation_energy_per_atom": -1.8259630733680552,
"band_gap": 3.1128,
"pretty_formula": "GaAg(SO4)2",
"e_above_hull": 0.0037052695833343,
"elements": "['Ag', 'Ga', 'O', 'S']",
"spacegroup.number": 12
}
} |
[
[
0.198537,
0.198537,
0.198537
],
[
0.696124,
0.696124,
0.696124
],
[
0.302001,
0.302001,
0.302001
],
[
0.8046,
0.8046,
0.8046
],
[
0.392659,
0.392659,
0.392659
],
[
0.606993,
0.606993,
0.606993
],
[
0.109476,
0.... | [
83,
83,
51,
51,
52,
52,
52,
34,
34,
34
] | [
[
4.232501531058481,
0,
20.087581964008585
],
[
2.093270245884078,
3.678625951100329,
20.087581964008585
],
[
0,
0,
20.52863863
]
] | {
"object": {
"material_id": "mp-1227440",
"formation_energy_per_atom": -0.5317763637031255,
"band_gap": 0.3248999999999995,
"pretty_formula": "Bi2Sb2(TeSe)3",
"e_above_hull": 0.0037147139999991,
"elements": "['Bi', 'Sb', 'Se', 'Te']",
"spacegroup.number": 160
}
} |
[
[
0.757602,
0.627372,
0.156115
],
[
0.242398,
0.372628,
0.843885
],
[
0.73131,
0.243088,
0.989055
],
[
0.26869,
0.756912,
0.010945
],
[
0.735655,
0.459669,
0.580483
],
[
0.264345,
0.540331,
0.419517
],
[
0.219187,
... | [
20,
20,
20,
20,
20,
20,
20,
20,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | [
[
5.942438119954652,
0,
1.355495151307571
],
[
1.6144605712290725,
5.266497463770028,
2.477695867089841
],
[
0,
0,
8.95382858
]
] | {
"object": {
"material_id": "mp-1246058",
"formation_energy_per_atom": -0.9148226383333338,
"band_gap": 0,
"pretty_formula": "Ca4ReN4",
"e_above_hull": 0.0310724871975276,
"elements": "['Ca', 'N', 'Re']",
"spacegroup.number": 2
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.697313
],
[
0,
0.5,
0.697313
],
[
0.5,
0,
0.302687
],
[
0,
0.5,
0.302687
]
] | [
80,
15,
78,
78,
78,
78,
78
] | [
[
3.983317,
0,
2.4390782070196186e-16
],
[
-2.4390782070196186e-16,
3.983317,
2.4390782070196186e-16
],
[
0,
0,
7.219085
]
] | {
"object": {
"material_id": "mp-1025386",
"formation_energy_per_atom": -0.1944349754761905,
"band_gap": 0,
"pretty_formula": "HgPPt5",
"e_above_hull": 0.0109829475000005,
"elements": "['Hg', 'P', 'Pt']",
"spacegroup.number": 123
}
} |
[
[
0.358203,
0.75,
0.021717
],
[
0.141797,
0.75,
0.521717
],
[
0.641797,
0.25,
0.978283
],
[
0.858203,
0.25,
0.478283
],
[
0.639396,
0.75,
0.377055
],
[
0.860604,
0.75,
0.877055
],
[
0.360604,
0.25,
0.622945
... | [
63,
63,
63,
63,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46
] | [
[
5.865957,
0,
3.591862731993005e-16
],
[
-4.387821306775428e-16,
7.165856,
4.387821306775428e-16
],
[
0,
0,
7.640273
]
] | {
"object": {
"material_id": "mp-1188312",
"formation_energy_per_atom": -0.7667291287500007,
"band_gap": 0,
"pretty_formula": "EuGePd2",
"e_above_hull": 0,
"elements": "['Eu', 'Ge', 'Pd']",
"spacegroup.number": 62
}
} |
[
[
0,
0.610524,
0.153208
],
[
0,
0.389476,
0.846792
],
[
0,
0.110524,
0.346792
],
[
0,
0.889476,
0.653208
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.675773,
0.389516
],
[
0.5,
0.324227,
0.610484... | [
81,
81,
81,
81,
46,
46,
34,
34,
34,
34
] | [
[
3.746791,
0,
2.294247802612055e-16
],
[
-3.8031798234496783e-16,
6.211064,
3.8031798234496783e-16
],
[
0,
0,
11.593506
]
] | {
"object": {
"material_id": "mp-28954",
"formation_energy_per_atom": -0.5587231252708328,
"band_gap": 0,
"pretty_formula": "Tl2PdSe2",
"e_above_hull": 0,
"elements": "['Tl', 'Pd', 'Se']",
"spacegroup.number": 55
}
} |
[
[
0.105887,
0.894113,
0
],
[
0.50153,
0.49847,
0.5
],
[
0.658633,
0.945126,
0.575051
],
[
0.054874,
0.341367,
0.424949
],
[
0.636655,
0.68628,
0.75712
],
[
0.31372,
0.363345,
0.24288
],
[
0.529083,
0.843433,
... | [
55,
23,
15,
15,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.517353536657852,
0,
0.5605830674969303
],
[
-0.8044213102237595,
6.467519113032795,
0.5605830674969303
],
[
0,
0,
7.17018885
]
] | {
"object": {
"material_id": "mp-12324",
"formation_energy_per_atom": -0.9269134014975184,
"band_gap": 0,
"pretty_formula": "CsVP2S7",
"e_above_hull": 0,
"elements": "['Cs', 'P', 'S', 'V']",
"spacegroup.number": 5
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
68,
49,
79,
79
] | [
[
4.270767420721774,
0,
2.4657287200000004
],
[
1.4235891402405916,
4.026518138750596,
2.4657287200000004
],
[
0,
0,
4.93145744
]
] | {
"object": {
"material_id": "mp-30376",
"formation_energy_per_atom": -0.69949006,
"band_gap": 0,
"pretty_formula": "ErInAu2",
"e_above_hull": 0,
"elements": "['Au', 'Er', 'In']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.249733,
0.749733
],
[
0.5,
0.74144,
0.24144
],
[
0,
0.005726,
0.991798
],
[
0,
0.491798,
0.505726
],
[
0,
0.395019,
0.895019
],
[
0,
0.863392,
0.363392
],
[
0.5,
0.375968,
0.376924
],
[
0.5,
... | [
26,
26,
26,
26,
52,
34,
34,
34
] | [
[
3.626187,
0,
2.2203991513298715e-16
],
[
-3.892732045422371e-16,
6.357313877164653,
3.538674991130685
],
[
0,
0,
7.27582713
]
] | {
"object": {
"material_id": "mp-1225054",
"formation_energy_per_atom": -0.4099883533789059,
"band_gap": 0,
"pretty_formula": "Fe4TeSe3",
"e_above_hull": 0.0575719878124987,
"elements": "['Fe', 'Se', 'Te']",
"spacegroup.number": 38
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0.833622,
0.667245,
0.25
],
[
0.166378,
0.833622,
0.75
],
[
0.667245,
0.833622,
0.75
],
[
0.332755,
0.166378,
0.25
],
... | [
42,
42,
77,
77,
77,
77,
77,
77
] | [
[
5.54668465,
0,
3.3963648012511287e-16
],
[
-2.7733429739069404,
4.803569439034543,
3.3963648012511287e-16
],
[
0,
0,
4.423083
]
] | {
"object": {
"material_id": "mp-11482",
"formation_energy_per_atom": -0.3415382975000014,
"band_gap": 0,
"pretty_formula": "MoIr3",
"e_above_hull": 0,
"elements": "['Mo', 'Ir']",
"spacegroup.number": 194
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
91,
49,
79,
79
] | [
[
4.3252428521512,
0,
2.4971801250000003
],
[
1.4417476173837334,
4.077878068046343,
2.4971801250000003
],
[
0,
0,
4.99436025
]
] | {
"object": {
"material_id": "mp-862819",
"formation_energy_per_atom": -0.4143410650000003,
"band_gap": 0,
"pretty_formula": "PaInAu2",
"e_above_hull": 0,
"elements": "['Au', 'In', 'Pa']",
"spacegroup.number": 225
}
} |
[
[
0.464797,
0.464797,
0.286456
],
[
0.535203,
0.535203,
0.713544
],
[
0.839277,
0.839277,
0.711583
],
[
0.160723,
0.160723,
0.288417
],
[
0.164558,
0.164558,
0.893096
],
[
0.835442,
0.835442,
0.106904
]
] | [
56,
56,
80,
80,
82,
82
] | [
[
5.210882304782899,
0,
4.277206726840026
],
[
2.344527285951147,
4.653652995199587,
4.277206726840026
],
[
0,
0,
8.59456253
]
] | {
"object": {
"material_id": "mp-1228081",
"formation_energy_per_atom": -0.5003595816666667,
"band_gap": 0,
"pretty_formula": "BaHgPb",
"e_above_hull": 0,
"elements": "['Ba', 'Hg', 'Pb']",
"spacegroup.number": 12
}
} |
[
[
0.322511,
0.322511,
0.677489
],
[
0.677489,
0.677489,
0.322511
],
[
0.927489,
0.927489,
0.572511
],
[
0.572511,
0.572511,
0.927489
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
... | [
37,
37,
37,
37,
41,
41,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
12.432783362789152,
0,
6.414220467799902
],
[
11.346672384897536,
5.082039731668355,
1.052612901042472
],
[
0,
0,
7.46683337
]
] | {
"object": {
"material_id": "mp-15221",
"formation_energy_per_atom": -1.3166250078124992,
"band_gap": 1.988,
"pretty_formula": "Rb2NbCuS4",
"e_above_hull": 0,
"elements": "['Cu', 'Nb', 'Rb', 'S']",
"spacegroup.number": 70
}
} |
[
[
0.104146,
0.895854,
0.25
],
[
0.895854,
0.104146,
0.75
],
[
0.43904,
0.56096,
0.25
],
[
0.56096,
0.43904,
0.75
],
[
0.250174,
0.749826,
0.75
],
[
0.749826,
0.250174,
0.25
]
] | [
72,
72,
32,
32,
32,
32
] | [
[
7.72109571,
0,
4.72780757358093e-16
],
[
-6.766693655379974,
3.71849108338595,
4.72780757358093e-16
],
[
0,
0,
3.794497
]
] | {
"object": {
"material_id": "mp-13683",
"formation_energy_per_atom": -0.47152715,
"band_gap": 0,
"pretty_formula": "HfGe2",
"e_above_hull": 0,
"elements": "['Hf', 'Ge']",
"spacegroup.number": 63
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
68,
12,
30,
30
] | [
[
4.159454040561398,
0,
2.4014619100000005
],
[
1.386484680187133,
3.9215708774863325,
2.4014619100000005
],
[
0,
0,
4.80292382
]
] | {
"object": {
"material_id": "mp-977433",
"formation_energy_per_atom": -0.3359701100000003,
"band_gap": 0,
"pretty_formula": "ErMgZn2",
"e_above_hull": 0,
"elements": "['Er', 'Mg', 'Zn']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.179977,
0.820023,
0.179977
],
[
0.070023,
0.429977,
0.070023
],
[
0.820023,
0.179977,
0.820023
],
[
0.429977,
0.070023,
0.429977
],
[
0.873386,
0.873386,
0.126614
... | [
66,
66,
5,
5,
5,
5,
77,
77,
77,
77
] | [
[
6.019025106559472,
0,
3.964371824568366
],
[
4.027641662231724,
4.4728923372054465,
1.511738487955679
],
[
0,
0,
5.47611031
]
] | {
"object": {
"material_id": "mp-1095029",
"formation_energy_per_atom": -0.7426740356666656,
"band_gap": 0,
"pretty_formula": "Dy(BIr)2",
"e_above_hull": 0,
"elements": "['B', 'Dy', 'Ir']",
"spacegroup.number": 70
}
} |
[
[
0,
0,
0
],
[
0.341868,
0,
0.341868
],
[
0,
0.341868,
0.341868
],
[
0,
0.658132,
0.658132
],
[
0.658132,
0,
0.658132
],
[
0.283211,
0.5,
0.783211
],
[
0.5,
0.283211,
0.783211
],
[
0.5,
0.716789,
... | [
92,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] | [
[
6.688906300449846,
0,
-0.9249042113558527
],
[
-5.07727869506066,
4.35461921973446,
-0.9249042113558527
],
[
0,
0,
6.7525488
]
] | {
"object": {
"material_id": "mp-5544",
"formation_energy_per_atom": -0.1175927776923067,
"band_gap": 0,
"pretty_formula": "U(Al2Cr)4",
"e_above_hull": 0.0313069173461544,
"elements": "['Al', 'Cr', 'U']",
"spacegroup.number": 139
}
} |
[
[
0.5,
0.48992,
0.544215
],
[
0.5,
0.014673,
0.054218
],
[
0,
0.514914,
0.442957
],
[
0,
0.986556,
0.946302
],
[
0.247483,
0.000685,
0.500597
],
[
0.751849,
0.49916,
0.998328
],
[
0.752517,
0.000685,
0.500597... | [
57,
62,
62,
62,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
7.79154,
0,
4.770942260714285e-16
],
[
-3.3432501324098293e-16,
5.459941812998704,
0.005899296012071135
],
[
0,
0,
5.61053127
]
] | {
"object": {
"material_id": "mp-1222968",
"formation_energy_per_atom": -3.176126981000001,
"band_gap": 0,
"pretty_formula": "LaSm3Cr4O12",
"e_above_hull": 0.0013328247499977,
"elements": "['Cr', 'La', 'O', 'Sm']",
"spacegroup.number": 6
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.769622,
0.230378,
0.230378
],
[
0.230378,
0.230378,
0.769622
],
[
0.230378,
0.769622,
0.769622
],
[
0.230378,
0.7696... | [
37,
37,
81,
83,
9,
9,
9,
9,
9,
9
] | [
[
6.040126949095846,
0,
3.487268920000001
],
[
2.0133756496986157,
5.694686299911047,
3.487268920000001
],
[
0,
0,
6.97453784
]
] | {
"object": {
"material_id": "mp-1114370",
"formation_energy_per_atom": -2.678464860333333,
"band_gap": 3.3671,
"pretty_formula": "Rb2TlBiF6",
"e_above_hull": 0.0292711962499998,
"elements": "['Bi', 'F', 'Rb', 'Tl']",
"spacegroup.number": 225
}
} |
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
39,
39,
39,
13,
6
] | [
[
4.895271,
0,
2.9974889805544317e-16
],
[
-2.9974889805544317e-16,
4.895271,
2.9974889805544317e-16
],
[
0,
0,
4.895271
]
] | {
"object": {
"material_id": "mp-4448",
"formation_energy_per_atom": -0.4184340980000002,
"band_gap": 0.0762,
"pretty_formula": "Y3AlC",
"e_above_hull": 0,
"elements": "['Y', 'Al', 'C']",
"spacegroup.number": 221
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.749901
],
[
0.3333333333333333,
0.6666666666666666,
0.250099
],
[
0.6666666666666666,
0.3333333333333333,
0.354478
],
[
0.3333333333333333,
0.6666666666666666,
0.645522
],
[
0,
0,
0
]
] | [
67,
67,
8,
8,
8
] | [
[
3.6558339,
0,
2.2385526419246924e-16
],
[
-1.827916849430604,
3.166045087480105,
2.2385526419246924e-16
],
[
0,
0,
5.85859
]
] | {
"object": {
"material_id": "mp-13065",
"formation_energy_per_atom": -3.965858447,
"band_gap": 4.2423,
"pretty_formula": "Ho2O3",
"e_above_hull": 0.0678092357500013,
"elements": "['Ho', 'O']",
"spacegroup.number": 164
}
} |
[
[
0.250604,
0.749396,
0.751811
],
[
0.997102,
0.002898,
0.991306
],
[
0.750165,
0.249835,
0.250494
],
[
0.503428,
0.496572,
0.510283
],
[
0.060511,
0.939489,
0.181533
],
[
0.813596,
0.186404,
0.440787
],
[
0.567152,
... | [
4,
30,
30,
30,
16,
16,
16,
16
] | [
[
3.7090379849978667,
0,
-0.5635932954216389
],
[
-1.8116996140065864,
3.236465245103896,
0.5635932954216394
],
[
0,
0,
12.48649123
]
] | {
"object": {
"material_id": "mp-1227366",
"formation_energy_per_atom": -1.0821984084374998,
"band_gap": 2.9164,
"pretty_formula": "BeZn3S4",
"e_above_hull": 0.0422017083928576,
"elements": "['Be', 'S', 'Zn']",
"spacegroup.number": 160
}
} |
[
[
0.115315,
0.811673,
0.754901
],
[
0.884685,
0.188327,
0.254901
],
[
0.615315,
0.688327,
0.254901
],
[
0.384685,
0.311673,
0.754901
],
[
0.318183,
0.840889,
0.591465
],
[
0.681817,
0.159111,
0.091465
],
[
0.818183,
... | [
15,
15,
15,
15,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
8,
8,
8,
8
] | [
[
6.564227,
0,
4.0194297922133166e-16
],
[
-6.27748499564677e-16,
10.251911,
6.27748499564677e-16
],
[
0,
0,
10.600444
]
] | {
"object": {
"material_id": "mp-1189731",
"formation_energy_per_atom": -1.2550364761666668,
"band_gap": 3.2974,
"pretty_formula": "PBr3O",
"e_above_hull": 0.000385993999993,
"elements": "['Br', 'O', 'P']",
"spacegroup.number": 33
}
} |
[
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.376028,
0.871917,
0.376028
],
[
0.376028,
0.376028,
0.871917
],
[
0.871917,
0.376028,
0.376028
],
[
0.376028,
0.376028,
0.376028
]
] | [
40,
28,
28,
28,
28,
28
] | [
[
4.09909371536589,
0,
2.3666128600000005
],
[
1.3663645717886301,
3.864662617139174,
2.3666128600000005
],
[
0,
0,
4.73322572
]
] | {
"object": {
"material_id": "mp-2439",
"formation_energy_per_atom": -0.3197805900000006,
"band_gap": 0,
"pretty_formula": "ZrNi5",
"e_above_hull": 0.0006989583333334,
"elements": "['Zr', 'Ni']",
"spacegroup.number": 216
}
} |
[
[
0.349256,
0.849256,
0.301488
],
[
0.650744,
0.150744,
0.698512
],
[
0,
0,
0
],
[
0.248506,
0.248506,
0.502989
],
[
0.751494,
0.751494,
0.497011
],
[
0.099228,
0.599228,
0.801544
],
[
0.900772,
0.400772,
0.1... | [
59,
59,
59,
28,
28,
28,
28,
32,
32,
32,
32
] | [
[
4.10803896119994,
0,
0.701312173035178
],
[
-0.12009508507891496,
4.1124293439679045,
0.7034745831056022
],
[
0,
0,
12.38237659
]
] | {
"object": {
"material_id": "mp-1103090",
"formation_energy_per_atom": -0.699181306818182,
"band_gap": 0,
"pretty_formula": "Pr3(NiGe)4",
"e_above_hull": 0,
"elements": "['Ge', 'Ni', 'Pr']",
"spacegroup.number": 71
}
} |
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | [
57,
57,
57,
49
] | [
[
5.076766,
0,
3.108622615960056e-16
],
[
-3.108622615960056e-16,
5.076766,
3.108622615960056e-16
],
[
0,
0,
5.076766
]
] | {
"object": {
"material_id": "mp-20909",
"formation_energy_per_atom": -0.2945640412500001,
"band_gap": 0,
"pretty_formula": "La3In",
"e_above_hull": 0,
"elements": "['In', 'La']",
"spacegroup.number": 221
}
} |
[
[
0,
0,
0.669038
],
[
0.6666666666666666,
0.3333333333333333,
0.797878
],
[
0.6666666666666666,
0.3333333333333333,
0.202122
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0,
0,
0.330962
],
[
0.514602,
0.485398,
0.5
]... | [
56,
56,
56,
56,
56,
31,
31,
31,
31,
31,
50
] | [
[
6.07573897,
0,
3.720317141032668e-16
],
[
-3.0378684573689516,
5.261744888086028,
3.720317141032668e-16
],
[
0,
0,
11.009601
]
] | {
"object": {
"material_id": "mp-568967",
"formation_energy_per_atom": -0.4908051511363638,
"band_gap": 0,
"pretty_formula": "Ba5Ga5Sn",
"e_above_hull": 0,
"elements": "['Ba', 'Ga', 'Sn']",
"spacegroup.number": 187
}
} |
[
[
0,
0,
0.997046
],
[
0,
0,
0.497046
],
[
0.6666666666666666,
0.3333333333333333,
0.330911
],
[
0.3333333333333333,
0.6666666666666666,
0.830911
],
[
0.3333333333333333,
0.6666666666666666,
0.229043
],
[
0.6666666666666666,
0.33... | [
71,
71,
29,
29,
82,
82
] | [
[
4.57031261,
0,
2.798509354469643e-16
],
[
-2.2851569156693907,
3.9580064709261618,
2.798509354469643e-16
],
[
0,
0,
7.250518
]
] | {
"object": {
"material_id": "mp-16753",
"formation_energy_per_atom": -0.3322900216666665,
"band_gap": 0,
"pretty_formula": "LuCuPb",
"e_above_hull": 0,
"elements": "['Lu', 'Cu', 'Pb']",
"spacegroup.number": 186
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.165696,
0.331391,
0.25
],
[
0.668609,
0.834304,
0.25
],
[
0.165696,
0.834304,
0.25
],
[
0.834304,
0.668609,
0.75
],
... | [
31,
31,
27,
27,
27,
27,
27,
27
] | [
[
5.08567993,
0,
3.114080823881218e-16
],
[
-2.5428398996604775,
4.404328052620456,
3.114080823881218e-16
],
[
0,
0,
4.110543
]
] | {
"object": {
"material_id": "mp-1184009",
"formation_energy_per_atom": -0.0893093343749997,
"band_gap": 0,
"pretty_formula": "GaCo3",
"e_above_hull": 0.0516150587499995,
"elements": "['Co', 'Ga']",
"spacegroup.number": 194
}
} |
[
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.5
]
] | [
40,
22
] | [
[
3.10899419,
0,
1.903709891675609e-16
],
[
-1.5544972820298697,
2.6924678407764695,
1.903709891675609e-16
],
[
0,
0,
4.920467
]
] | {
"object": {
"material_id": "mp-1215200",
"formation_energy_per_atom": 0.079636073333333,
"band_gap": 0,
"pretty_formula": "ZrTi",
"e_above_hull": 0.079636073333333,
"elements": "['Ti', 'Zr']",
"spacegroup.number": 187
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.309547
],
[
0.3333333333333333,
0.6666666666666666,
0.690453
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.748186
],
[
0.3333333333333333,
0.66666666666666... | [
37,
37,
37,
64,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.13734106,
0,
3.758037542202312e-16
],
[
-3.0686695912092725,
5.315093811660283,
3.758037542202312e-16
],
[
0,
0,
7.909223
]
] | {
"object": {
"material_id": "mp-1209373",
"formation_energy_per_atom": -2.700597029464286,
"band_gap": 3.2957,
"pretty_formula": "Rb3GdV2O8",
"e_above_hull": 0,
"elements": "['Gd', 'O', 'Rb', 'V']",
"spacegroup.number": 164
}
} |
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.226102,
0.226102,
0
],
[
0.773898,
0.773898,
0
],
[
0.226102,
0.773898,
0
],
[
0.773898,
0.226102,
0
]
] | [
37,
37,
46,
17,
17,
17,
17
] | [
[
7.312506,
0,
4.477618533322907e-16
],
[
-4.477618533322907e-16,
7.312506,
4.477618533322907e-16
],
[
0,
0,
4.502915
]
] | {
"object": {
"material_id": "mp-1025201",
"formation_energy_per_atom": -1.733445527857143,
"band_gap": 1.9238,
"pretty_formula": "Rb2PdCl4",
"e_above_hull": 0,
"elements": "['Rb', 'Pd', 'Cl']",
"spacegroup.number": 123
}
} |
[
[
0,
0,
0
],
[
0.353639,
0.646361,
0.5
],
[
0.646361,
0.353639,
0.5
],
[
0.206396,
0.793604,
0
],
[
0.793604,
0.206396,
0
]
] | [
13,
26,
26,
5,
5
] | [
[
5.69553771,
0,
3.487511012987273e-16
],
[
-4.949464375187357,
2.818146945207661,
3.487511012987273e-16
],
[
0,
0,
2.863114
]
] | {
"object": {
"material_id": "mp-3805",
"formation_energy_per_atom": -0.400858757666667,
"band_gap": 0,
"pretty_formula": "Al(FeB)2",
"e_above_hull": 0,
"elements": "['Al', 'Fe', 'B']",
"spacegroup.number": 65
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.753159,
0.753159,
0.753159
],
[
0.246841,
0.246841,
0.246841
]
] | [
3,
21,
16,
16
] | [
[
3.535542449615035,
0,
5.385923264585002
],
[
1.60983958069774,
3.147773330061872,
5.385923264585002
],
[
0,
0,
6.44268864
]
] | {
"object": {
"material_id": "mp-1001786",
"formation_energy_per_atom": -2.023155256145833,
"band_gap": 1.5296000000000003,
"pretty_formula": "LiScS2",
"e_above_hull": 0,
"elements": "['Li', 'Sc', 'S']",
"spacegroup.number": 166
}
} |
[
[
0.02167,
0.936282,
0.25
],
[
0.47833,
0.436282,
0.25
],
[
0.52167,
0.563718,
0.75
],
[
0.97833,
0.063718,
0.75
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0.... | [
49,
49,
49,
49,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.124142,
0,
3.137632049338258e-16
],
[
-3.2537842873267884e-16,
5.313833,
3.2537842873267884e-16
],
[
0,
0,
7.435169
]
] | {
"object": {
"material_id": "mp-755167",
"formation_energy_per_atom": -1.539616762,
"band_gap": 1.2726000000000006,
"pretty_formula": "InCoO3",
"e_above_hull": 0.0789108662142883,
"elements": "['Co', 'In', 'O']",
"spacegroup.number": 62
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.500001,
0.500001,
0.500001
],
[
0,
0,
0
]
] | [
60,
64,
77,
77
] | [
[
4.302514032749385,
0,
2.4840576350000005
],
[
1.4341713442497952,
4.056449131609826,
2.4840576350000005
],
[
0,
0,
4.96811527
]
] | {
"object": {
"material_id": "mp-1186378",
"formation_energy_per_atom": -0.648335620000001,
"band_gap": 0,
"pretty_formula": "NdGdIr2",
"e_above_hull": 0,
"elements": "['Gd', 'Ir', 'Nd']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.275783
],
[
0.6666666666666666,
0.3333333333333333,
0.724217
],
[
0.6666666666666666,
0.3333333333333333,
0.461884
],
[
0.3333333333333333,
0.6666666666666666,
0.538116
],
[
0... | [
40,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.95986569,
0,
3.649365220303316e-16
],
[
-2.979932534212479,
5.161395270116519,
3.649365220303316e-16
],
[
0,
0,
6.58136
]
] | {
"object": {
"material_id": "mp-510456",
"formation_energy_per_atom": -2.4660734954545465,
"band_gap": 3.1226000000000003,
"pretty_formula": "Zr(MoO4)2",
"e_above_hull": 0,
"elements": "['Zr', 'Mo', 'O']",
"spacegroup.number": 164
}
} |
[
[
0.124009,
0.874009,
0.25
],
[
0.875991,
0.125991,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
62,
62,
13,
13,
29,
29
] | [
[
4.765740206490933,
0,
-2.65131278825516
],
[
-1.6377060543008026,
4.4653353837394105,
-2.6684148866622857
],
[
0,
0,
5.45359874
]
] | {
"object": {
"material_id": "mp-1219108",
"formation_energy_per_atom": -0.3501263683333337,
"band_gap": 0,
"pretty_formula": "SmAlCu",
"e_above_hull": 0.0595965677777776,
"elements": "['Al', 'Cu', 'Sm']",
"spacegroup.number": 74
}
} |
[
[
0.796055,
0.203945,
0
],
[
0.203945,
0.796055,
0
],
[
0.203945,
0.796055,
0.5
],
[
0.796055,
0.203945,
0.5
],
[
0.462165,
0.684297,
0.75
],
[
0.315703,
0.537835,
0.25
],
[
0.537835,
0.315703,
0.25
],
[
... | [
19,
19,
19,
19,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
[
6.95441065,
0,
4.258348371239382e-16
],
[
-2.632244614860726,
6.437011400981834,
4.258348371239382e-16
],
[
0,
0,
12.185059
]
] | {
"object": {
"material_id": "mp-29828",
"formation_energy_per_atom": -0.645499055111111,
"band_gap": 0,
"pretty_formula": "K2Cu2Te5",
"e_above_hull": 0.0106104915492957,
"elements": "['Cu', 'K', 'Te']",
"spacegroup.number": 63
}
} |
[
[
0.563122,
0.563122,
0.172085
],
[
0.436878,
0.436878,
0.827915
],
[
0.197283,
0.197283,
0.688389
],
[
0.802717,
0.802717,
0.311611
],
[
0.163435,
0.163435,
0.392959
],
[
0.836565,
0.836565,
0.607041
],
[
0,
0,
... | [
58,
58,
26,
26,
14,
14,
6
] | [
[
4.511565880834405,
0,
3.442512402429891
],
[
2.7614705481628863,
3.5677033381067558,
3.442512402429891
],
[
0,
0,
7.00749957
]
] | {
"object": {
"material_id": "mp-1025289",
"formation_energy_per_atom": -0.5817336828571423,
"band_gap": 0,
"pretty_formula": "Ce2Fe2Si2C",
"e_above_hull": 0,
"elements": "['C', 'Ce', 'Fe', 'Si']",
"spacegroup.number": 12
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.632719,
0.632719,
0.632719
],
[
0.367281,
0.367281,
0.367281
],
[
0.253363,
0.253363,
0.253363
],
[
0.746637,
0.746637,
0.746637
]
] | [
11,
29,
29,
29,
52,
52
] | [
[
4.132237107051947,
0,
7.187383584423996
],
[
1.9188551453664568,
3.659696495612405,
7.187383584423996
],
[
0,
0,
8.29058856
]
] | {
"object": {
"material_id": "mp-1186162",
"formation_energy_per_atom": -0.361669462758621,
"band_gap": 0.1238999999999999,
"pretty_formula": "NaCu3Te2",
"e_above_hull": 0.0442185762500004,
"elements": "['Cu', 'Na', 'Te']",
"spacegroup.number": 166
}
} |
[
[
0.9064,
0.641991,
0.25
],
[
0.735592,
0.0936,
0.25
],
[
0.358007,
0.26441,
0.25
],
[
0.0936,
0.358009,
0.75
],
[
0.264408,
0.9064,
0.75
],
[
0.641993,
0.73559,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
... | [
56,
56,
56,
56,
56,
56,
74,
74,
7,
7,
7,
7,
7,
7
] | [
[
8.464565,
0,
5.183051216712358e-16
],
[
-4.232181638347613,
7.330509500905534,
5.183010356371904e-16
],
[
0,
0,
5.684073
]
] | {
"object": {
"material_id": "mp-1246178",
"formation_energy_per_atom": -0.8878664178571418,
"band_gap": 0,
"pretty_formula": "Ba3WN3",
"e_above_hull": 0.0424759197767858,
"elements": "['Ba', 'N', 'W']",
"spacegroup.number": 176
}
} |
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.624514,
0.624514,
0.126459
],
[
0.624514,
0.126459,
0.624514
],
[
0.126459,
0.624514,
0.624514
],
[
0.624514,
0.624514,
0.624514
]
] | [
92,
49,
28,
28,
28,
28
] | [
[
4.292695253227628,
0,
2.4783887600000005
],
[
1.430898417742543,
4.047191897499413,
2.4783887600000005
],
[
0,
0,
4.95677752
]
] | {
"object": {
"material_id": "mp-672702",
"formation_energy_per_atom": -0.2206872616666674,
"band_gap": 0,
"pretty_formula": "UInNi4",
"e_above_hull": 0.0116290665262503,
"elements": "['In', 'Ni', 'U']",
"spacegroup.number": 216
}
} |
[
[
0.875327,
0.873888,
0.875404
],
[
0.124675,
0.126132,
0.124586
],
[
0.49995,
0.999997,
0.500054
],
[
0.500008,
0.500007,
0.49998
],
[
0.500003,
0.499995,
0.999996
],
[
0.000008,
0.500003,
0.499989
],
[
0.737336,
... | [
12,
12,
24,
27,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.07855665274932,
0,
3.493782099375884
],
[
2.024151055856229,
5.69332165456191,
3.4931737835040413
],
[
0,
0,
7.01026986
]
] | {
"object": {
"material_id": "mp-1247158",
"formation_energy_per_atom": -0.967594929285714,
"band_gap": 0.5947999999999993,
"pretty_formula": "Mg2CrCo3S8",
"e_above_hull": 0.0767001923214287,
"elements": "['Co', 'Cr', 'Mg', 'S']",
"spacegroup.number": 166
}
} |
[
[
0.594093,
0,
0
],
[
0,
0.594093,
0
],
[
0.405907,
0.405907,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0,
0,
0
],
[
0.26217,
0,
0.5
],
[
... | [
22,
22,
22,
33,
33,
33,
46,
46,
46
] | [
[
6.59438841,
0,
4.037898329320452e-16
],
[
-3.297194611670504,
5.710907650690327,
4.037898329320452e-16
],
[
0,
0,
3.825171
]
] | {
"object": {
"material_id": "mp-1206921",
"formation_energy_per_atom": -0.7171796238888888,
"band_gap": 0,
"pretty_formula": "TiAsPd",
"e_above_hull": 0.0206242003888919,
"elements": "['As', 'Pd', 'Ti']",
"spacegroup.number": 189
}
} |
[
[
0.606509,
0.393491,
0.25
],
[
0.741225,
0.258775,
0.631222
],
[
0.961538,
0.038462,
0.126595
],
[
0.038462,
0.961538,
0.873405
],
[
0.393491,
0.606509,
0.75
],
[
0.961538,
0.038462,
0.373405
],
[
0.038462,
0.96... | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
27,
27,
27,
27,
52,
52,
52,
52
] | [
[
7.72046423,
0,
4.727420903600567e-16
],
[
-6.730222066648509,
3.782813616913601,
4.727420903600567e-16
],
[
0,
0,
14.949015
]
] | {
"object": {
"material_id": "mp-567517",
"formation_energy_per_atom": -0.8354718450000015,
"band_gap": 0,
"pretty_formula": "Er5(CoTe)2",
"e_above_hull": 0,
"elements": "['Co', 'Er', 'Te']",
"spacegroup.number": 63
}
} |
[
[
0.125,
0.625,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.125,
0.125
],
[
0.288148,
0.288148,
0.711852
],
[
0.711852,
0.711852,
0.288148
],
[
0.538148,
0.538148,
0.961852
],
[
... | [
29,
29,
29,
29,
17,
17,
17,
17,
8,
8
] | [
[
5.842538386795417,
0,
3.5781554230087496
],
[
2.640299598387736,
5.211916428373508,
2.614364224770627
],
[
0,
0,
6.19251964
]
] | {
"object": {
"material_id": "mp-23516",
"formation_energy_per_atom": -0.9056202829999996,
"band_gap": 0,
"pretty_formula": "Cu2Cl2O",
"e_above_hull": 0.0215378840000024,
"elements": "['Cl', 'Cu', 'O']",
"spacegroup.number": 70
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
61,
62,
31,
31
] | [
[
4.488242923376751,
0,
2.5912882600000002
],
[
1.496080974458917,
4.2315560089763125,
2.5912882600000002
],
[
0,
0,
5.18257652
]
] | {
"object": {
"material_id": "mp-1186643",
"formation_energy_per_atom": -0.5669594943749994,
"band_gap": 0,
"pretty_formula": "PmSmGa2",
"e_above_hull": 0,
"elements": "['Ga', 'Pm', 'Sm']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
61,
59,
81,
81
] | [
[
4.79115171953176,
0,
2.7661727350000005
],
[
1.5970505731772533,
4.517141160765993,
2.7661727350000005
],
[
0,
0,
5.53234547
]
] | {
"object": {
"material_id": "mp-1186631",
"formation_energy_per_atom": -0.3930861197916666,
"band_gap": 0,
"pretty_formula": "PmPrTl2",
"e_above_hull": 0,
"elements": "['Pm', 'Pr', 'Tl']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0.334589
],
[
0,
0,
0.665411
],
[
0.5,
0.5,
0.165411
],
[
0.5,
0.5,
0.834589
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.182635,
0.182635,
0.145593
],
[
0.182635,
0.182635,
0.854407
],
... | [
39,
39,
39,
39,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.00483,
0,
3.064574519888324e-16
],
[
-3.064574519888324e-16,
5.00483,
3.064574519888324e-16
],
[
0,
0,
10.113929
]
] | {
"object": {
"material_id": "mp-755549",
"formation_energy_per_atom": -2.9379605075925923,
"band_gap": 2.5519000000000003,
"pretty_formula": "Y2TeO6",
"e_above_hull": 0.0669476249999991,
"elements": "['O', 'Te', 'Y']",
"spacegroup.number": 136
}
} |
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
19,
37,
37,
37
] | [
[
7.01945,
0,
4.2981734871374443e-16
],
[
-4.2981734871374443e-16,
7.01945,
4.2981734871374443e-16
],
[
0,
0,
7.01945
]
] | {
"object": {
"material_id": "mp-1185080",
"formation_energy_per_atom": 0.017470246125,
"band_gap": 0,
"pretty_formula": "KRb3",
"e_above_hull": 0.017470246125,
"elements": "['K', 'Rb']",
"spacegroup.number": 221
}
} |
[
[
0,
0,
0.5
],
[
0.114709,
0.490764,
0.749314
],
[
0.509236,
0.623945,
0.749314
],
[
0.376055,
0.885291,
0.749314
],
[
0.885291,
0.509236,
0.250686
],
[
0.490764,
0.376055,
0.250686
],
[
0.623945,
0.114709,
0... | [
11,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
9.11311467,
0,
5.580173355439144e-16
],
[
-4.556558000306788,
7.89218842770555,
5.580173355439144e-16
],
[
0,
0,
3.25861
]
] | {
"object": {
"material_id": "mp-1221427",
"formation_energy_per_atom": -1.2805401867701154,
"band_gap": 0,
"pretty_formula": "Na(V3S4)2",
"e_above_hull": 0,
"elements": "['Na', 'S', 'V']",
"spacegroup.number": 147
}
} |
[
[
0.818963,
0.181037,
0.25
],
[
0.818963,
0.637926,
0.25
],
[
0.362074,
0.181037,
0.25
],
[
0.181037,
0.818963,
0.75
],
[
0.181037,
0.362074,
0.75
],
[
0.637926,
0.818963,
0.75
],
[
0.3333333333333333,
0.66666666... | [
57,
57,
57,
57,
57,
57,
13,
13
] | [
[
7.26543004,
0,
4.448792821457513e-16
],
[
-3.6327150639267742,
6.292046958697456,
4.448792821457513e-16
],
[
0,
0,
5.462619
]
] | {
"object": {
"material_id": "mp-1084828",
"formation_energy_per_atom": -0.2013899287500002,
"band_gap": 0,
"pretty_formula": "La3Al",
"e_above_hull": 0.0043635418749996,
"elements": "['Al', 'La']",
"spacegroup.number": 194
}
} |
[
[
0,
0.5,
0.754812
],
[
0.5,
0,
0.245188
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.318745
],
[
0.5,
0,
0.681255
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
]
] | [
62,
62,
51,
51,
51,
51,
79,
79
] | [
[
4.423053,
0,
2.7083388494545495e-16
],
[
-2.7083388494545495e-16,
4.423053,
2.7083388494545495e-16
],
[
0,
0,
10.280457
]
] | {
"object": {
"material_id": "mp-1079703",
"formation_energy_per_atom": -0.7844279112499999,
"band_gap": 0,
"pretty_formula": "SmSb2Au",
"e_above_hull": 0,
"elements": "['Au', 'Sb', 'Sm']",
"spacegroup.number": 129
}
} |
[
[
0.671604,
0.171604,
0.5
],
[
0.328396,
0.828396,
0.5
],
[
0.171604,
0.328396,
0.5
],
[
0.828396,
0.671604,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.121332,
0.621332,
0
],
[
0.878668,
0.378668,
... | [
39,
39,
39,
39,
49,
49,
29,
29,
29,
29
] | [
[
7.679915,
0,
4.702591661236872e-16
],
[
-4.702591661236872e-16,
7.679915,
4.702591661236872e-16
],
[
0,
0,
3.673175
]
] | {
"object": {
"material_id": "mp-1079508",
"formation_energy_per_atom": -0.3937524476666666,
"band_gap": 0,
"pretty_formula": "Y2InCu2",
"e_above_hull": 0,
"elements": "['Cu', 'In', 'Y']",
"spacegroup.number": 127
}
} |
[
[
0.819678,
0.819678,
0.988336
],
[
0.199273,
0.199273,
0.72463
],
[
0.800727,
0.800727,
0.27537
],
[
0.180322,
0.180322,
0.011664
],
[
0.551225,
0.551225,
0.780655
],
[
0.448775,
0.448775,
0.219345
],
[
0.15345,
... | [
83,
83,
83,
83,
53,
53,
53,
53
] | [
[
7.8125662933477775,
0,
2.1933701915800596
],
[
6.56317723042895,
4.238029817017905,
2.1933701915800596
],
[
0,
0,
11.03965279
]
] | {
"object": {
"material_id": "mp-568388",
"formation_energy_per_atom": -0.4839245299999999,
"band_gap": 0.8340999999999998,
"pretty_formula": "BiI",
"e_above_hull": 0.0270000816666673,
"elements": "['Bi', 'I']",
"spacegroup.number": 12
}
} |
[
[
0.5,
0,
0.357647
],
[
0,
0.5,
0.642353
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.772297
],
[
0,
0.5,
0.227703
]
] | [
11,
11,
12,
12,
51,
51
] | [
[
4.658766,
0,
2.852671434938259e-16
],
[
-2.852671434938259e-16,
4.658766,
2.852671434938259e-16
],
[
0,
0,
7.719064
]
] | {
"object": {
"material_id": "mp-7090",
"formation_energy_per_atom": -0.5730061305172415,
"band_gap": 1.076,
"pretty_formula": "NaMgSb",
"e_above_hull": 0,
"elements": "['Na', 'Mg', 'Sb']",
"spacegroup.number": 129
}
} |
[
[
0.228823,
0,
0.75
],
[
0.771177,
0,
0.25
],
[
0,
0.228823,
0.75
],
[
0,
0.771177,
0.25
],
[
0.771177,
0.771177,
0.75
],
[
0.228823,
0.228823,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
... | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
32,
32,
32,
32,
32,
32,
8,
8
] | [
[
9.0522527,
0,
5.5429061470639935e-16
],
[
-4.526127047806217,
7.839480396797627,
5.5429061470639935e-16
],
[
0,
0,
6.628776
]
] | {
"object": {
"material_id": "mp-1211687",
"formation_energy_per_atom": -1.3334342105555552,
"band_gap": 0,
"pretty_formula": "La5Ge3O",
"e_above_hull": 0,
"elements": "['Ge', 'La', 'O']",
"spacegroup.number": 193
}
} |
[
[
0.750712,
0.006037,
0.965516
],
[
0.993963,
0.249288,
0.534484
],
[
0.249288,
0.993963,
0.034484
],
[
0.006037,
0.750712,
0.465516
],
[
0.598394,
0.401606,
0.25
],
[
0.401606,
0.598394,
0.75
],
[
0.580844,
0.82... | [
63,
63,
63,
63,
63,
63,
13,
13,
13,
13,
33,
33,
33,
33,
33,
33,
33,
33
] | [
[
8.448260344249736,
0,
0.05331946244373644
],
[
2.064265983092386,
8.192185837447187,
0.05331946244373644
],
[
0,
0,
6.76969469
]
] | {
"object": {
"material_id": "mp-1189098",
"formation_energy_per_atom": -0.9568643388888884,
"band_gap": 0.0478000000000005,
"pretty_formula": "Eu3(AlAs2)2",
"e_above_hull": 0,
"elements": "['Al', 'As', 'Eu']",
"spacegroup.number": 15
}
} |
[
[
0.509558,
0.543198,
0.25
],
[
0.990442,
0.043198,
0.25
],
[
0.490442,
0.456802,
0.75
],
[
0.009558,
0.956802,
0.75
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
... | [
63,
63,
63,
63,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.478612,
0,
3.3546823247851397e-16
],
[
-3.4024000749905167e-16,
5.556541,
3.4024000749905167e-16
],
[
0,
0,
7.731891
]
] | {
"object": {
"material_id": "mp-1189762",
"formation_energy_per_atom": -2.7949065715000003,
"band_gap": 0,
"pretty_formula": "EuCrO3",
"e_above_hull": 0,
"elements": "['Cr', 'Eu', 'O']",
"spacegroup.number": 62
}
} |
[
[
0.382701,
0.788788,
0.249585
],
[
0.117299,
0.788788,
0.749585
],
[
0.882701,
0.211212,
0.250415
],
[
0.617299,
0.211212,
0.750415
],
[
0.604703,
0.870939,
0.565002
],
[
0.895297,
0.870939,
0.065002
],
[
0.395297,
... | [
63,
63,
63,
63,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
7.567961,
0,
4.634039607361002e-16
],
[
-3.386298554467059e-16,
5.530245221438103,
3.766770315955305
],
[
0,
0,
11.34753534
]
] | {
"object": {
"material_id": "mp-20217",
"formation_energy_per_atom": -1.3897535615416672,
"band_gap": 0.7967000000000004,
"pretty_formula": "EuPS3",
"e_above_hull": 0,
"elements": "['Eu', 'P', 'S']",
"spacegroup.number": 14
}
} |
[
[
0.256709,
0.535311,
0.75
],
[
0.243291,
0.035311,
0.75
],
[
0.743291,
0.464689,
0.25
],
[
0.756709,
0.964689,
0.25
],
[
0.400902,
0.602675,
0.75
],
[
0.099098,
0.102675,
0.75
],
[
0.599098,
0.397325,
0.25
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.372639,
0,
2.6774691775884417e-16
],
[
-3.698068388678861e-16,
6.039404,
3.698068388678861e-16
],
[
0,
0,
9.854266
]
] | {
"object": {
"material_id": "mp-1181189",
"formation_energy_per_atom": 0.0036725887499997,
"band_gap": 8.1932,
"pretty_formula": "H2",
"e_above_hull": 0.0036725887499997,
"elements": "['H']",
"spacegroup.number": 62
}
} |
[
[
0.418674,
0.418674,
0.5
],
[
0.581326,
0,
0.5
],
[
0,
0.581326,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0,
0,
0.5
],
[
0.748204,
0.748204,
0
... | [
69,
69,
69,
14,
14,
14,
47,
47,
47
] | [
[
7.01127006,
0,
4.2931647184683356e-16
],
[
-3.505635088286421,
6.071937951101565,
4.2931647184683356e-16
],
[
0,
0,
4.135553
]
] | {
"object": {
"material_id": "mp-1079093",
"formation_energy_per_atom": -0.564452822222222,
"band_gap": 0,
"pretty_formula": "TmSiAg",
"e_above_hull": 0,
"elements": "['Ag', 'Si', 'Tm']",
"spacegroup.number": 189
}
} |
[
[
0,
0,
0
],
[
0.770684,
0.587182,
0.436733
],
[
0.436733,
0.770684,
0.587182
],
[
0.587182,
0.436733,
0.770684
],
[
0.229316,
0.412818,
0.563267
],
[
0.563267,
0.229316,
0.412818
],
[
0.412818,
0.563267,
0.2... | [
81,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.661106389040687,
0,
0.11802829533320063
],
[
0.11595564241393937,
6.660097042469504,
0.11802829533320063
],
[
0,
0,
6.66215193
]
] | {
"object": {
"material_id": "mp-1103859",
"formation_energy_per_atom": -0.915857963888888,
"band_gap": 0,
"pretty_formula": "Tl(Mo3S4)2",
"e_above_hull": 0.045388323111112,
"elements": "['Mo', 'S', 'Tl']",
"spacegroup.number": 148
}
} |
[
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.266321,
0.266321,
0
],
[
0.733679,
0.733679,
0
],
[
0.235474,
0.313346,
0.54882
],
[
0.764526,
0.686654,
0.45118
]... | [
56,
56,
60,
42,
8,
8,
8,
8,
8,
8
] | [
[
5.278987738917626,
0,
-3.1334353975730598
],
[
-1.7110922426993531,
4.993983869078546,
-3.1334353975730598
],
[
0,
0,
6.13890291
]
] | {
"object": {
"material_id": "mp-19389",
"formation_energy_per_atom": -2.982740860999999,
"band_gap": 0,
"pretty_formula": "Ba2NdMoO6",
"e_above_hull": 0,
"elements": "['Ba', 'Mo', 'Nd', 'O']",
"spacegroup.number": 87
}
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.